diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate

C12H15FO4 — CID 11481898

IUPACdiethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H]2[C@H]1[C@@]2(F)C(=O)OCC
InChIInChI=1S/C12H15FO4/c1-3-16-10(14)7-5-6-8-9(7)12(8,13)11(15)17-4-2/h5,8-9H,3-4,6H2,1-2H3/t8-,9+,12-/m1/s1
InChIKeyXPTADHJNUIPPMO-VDDIYKPWSA-N
MW242.25 g/mol
LogP1.40
Rot. Bonds4

About diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate

diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate (PubChem CID 11481898) has the molecular formula C12H15FO4 and a molecular weight of 242.25 g/mol. Its IUPAC name is diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate
PubChem CID11481898
Molecular FormulaC12H15FO4
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Namediethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H]2[C@H]1[C@@]2(F)C(=O)OCC
InChIInChI=1S/C12H15FO4/c1-3-16-10(14)7-5-6-8-9(7)12(8,13)11(15)17-4-2/h5,8-9H,3-4,6H2,1-2H3/t8-,9+,12-/m1/s1
InChIKeyXPTADHJNUIPPMO-VDDIYKPWSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate?
The IUPAC name of diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate (CID 11481898) is diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate?
The canonical SMILES for diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate is CCOC(=O)C1=CC[C@@H]2[C@H]1[C@@]2(F)C(=O)OCC.
What is the InChIKey of diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate?
The InChIKey is XPTADHJNUIPPMO-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H15FO4/c1-3-16-10(14)7-5-6-8-9(7)12(8,13)11(15)17-4-2/h5,8-9H,3-4,6H2,1-2H3/t8-,9+,12-/m1/s1.
What are the key properties of diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate?
diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate has a molecular weight of 242.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5R,6R)-6-fluorobicyclo[3.1.0]hex-2-ene-2,6-dicarboxylate is sourced from PubChem (CID 11481898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).